CAS号:25127-29-1-克班宁 - Crebanine-科华智慧

1. 主信息

英文名:	Crebanine
中文名:	克班宁
CAS编号:	25127-29-1
化学分子式：	C₂₀H₂₁NO₄
化学分子量：	339.4 g/mol
SMILES：	CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3
来源：	-
结构类型：	-
其它名称或标识：	crebanine L-CBN L-crebanine

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	560	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 46 50 0 1 0 0 0 0 0999 V2000 -1.1898 3.0892 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 2.9648 -0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -1.6860 -0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 0.5676 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -3.0839 -0.0052 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7408 -1.8632 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5397 -0.5682 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -1.7627 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -0.6172 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.6717 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -3.0632 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -1.9359 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.5133 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 0.6778 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 1.8064 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 0.5572 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0067 1.7456 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -4.3137 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.5457 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 1.8012 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 0.5894 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 1.7587 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 3.8128 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -1.8666 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 1.7772 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -1.8994 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.7412 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -2.6401 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -2.9491 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -4.0054 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -1.8482 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9873 -2.1831 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 0.5339 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -4.3291 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -4.4537 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -5.1933 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 2.7336 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 2.6785 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 4.3397 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 4.5530 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -2.8327 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -1.0806 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -1.8703 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 2.0673 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 2.5814 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 1.5806 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

4.2 InChl

InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3

4.3 InChlKey

UVDQDNQWGQFIAO-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.89577 3.40781 0 0
M  V30 2 N 3.09385 2.93904 0 0
M  V30 3 C 2.29344 3.40116 0 0
M  V30 4 C 1.49348 2.94013 0 0
M  V30 5 C 1.48868 2.00726 0 0
M  V30 6 C 0.685953 1.54146 0 0
M  V30 7 C 0.686836 0.61843 0 0
M  V30 8 C 1.48724 0.156316 0 0
M  V30 9 C 2.29632 0.611707 0 0
M  V30 10 C 2.28909 1.54515 0 0
M  V30 11 C 3.10385 2.01038 0 0
M  V30 12 C 3.90903 1.54551 0 0
M  V30 13 C 3.90498 0.624959 0 0
M  V30 14 C 3.10151 0.146833 0 0
M  V30 15 C 3.11385 -0.788052 0 0
M  V30 16 C 3.92965 -1.24481 0 0
M  V30 17 C 4.73312 -0.766684 0 0
M  V30 18 C 4.72078 0.1682 0 0
M  V30 19 O 5.51848 0.642896 0 0
M  V30 20 C 6.32843 0.189415 0 0
M  V30 21 O 5.54306 -1.22017 0 0
M  V30 22 C 5.55531 -2.14834 0 0
M  V30 23 O 1.29508 -0.747718 0 0
M  V30 24 C 0.375918 -0.844326 0 0
M  V30 25 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 25
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 23
M  V30 13 1 9 14
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 2 17 18
M  V30 24 1 17 21
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 21 22
M  V30 28 1 23 24
M  V30 29 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型